CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CI	¹A_G

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.121877
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.673
C2	0.000	0.000	0.673
C3	1.239	0.000	-1.540
C4	-1.239	0.000	1.540
C5	1.335	-1.255	-2.424
C6	-1.335	1.255	2.424
H7	-0.966	-0.019	-1.204
H8	0.966	0.019	1.204
H9	1.233	0.899	-2.188
H10	2.137	0.078	-0.898
H11	-1.233	-0.899	2.188
H12	-2.137	-0.078	0.898
H13	2.232	-1.224	-3.068
H14	1.386	-2.168	-1.803
H15	0.449	-1.343	-3.081
H16	-2.232	1.224	3.068
H17	-1.386	2.168	1.803
H18	-0.449	1.343	3.081

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3462	1.5119	2.5359	2.5345	3.5986	1.1022	2.1107	2.1500	2.1497	3.2424	2.6530	3.4949	2.8102	2.7936	4.5248	3.5710	4.0123
C2	1.3462		2.5359	1.5119	3.5986	2.5345	2.1107	1.1022	3.2424	2.6530	2.1500	2.1497	4.5248	3.5710	4.0123	3.4949	2.8102	2.7936
C3	1.5119	2.5359		3.9525	1.5386	4.8899	2.2305	2.7567	1.1082	1.1061	4.5621	4.1643	2.1952	2.1887	2.1918	5.8970	4.7711	5.0994
C4	2.5359	1.5119	3.9525		4.8899	1.5386	2.7567	2.2305	4.5621	4.1643	1.1082	1.1061	5.8970	4.7711	5.0994	2.1952	2.1887	2.1918
C5	2.5345	3.5986	1.5386	4.8899		6.0774	2.8830	3.8626	2.1692	2.1795	5.2907	4.9469	1.1048	1.1050	1.1058	7.0021	6.0819	6.3436
C6	3.5986	2.5345	4.8899	1.5386	6.0774		3.8626	2.8830	5.2907	4.9469	2.1692	2.1795	7.0021	6.0819	6.3436	1.1048	1.1050	1.1058
H7	1.1022	2.1107	2.2305	2.7567	2.8830	3.8626		3.0867	2.5778	3.1190	3.5140	2.4061	3.8928	3.2417	2.6985	4.6251	3.7414	4.5254
H8	2.1107	1.1022	2.7567	2.2305	3.8626	2.8830	3.0867		3.5140	2.4061	2.5778	3.1190	4.6251	3.7414	4.5254	3.8928	3.2417	2.6985
H9	2.1500	3.2424	1.1082	4.5621	2.1692	5.2907	2.5778	3.5140		1.7763	5.3347	4.6721	2.5053	3.0943	2.5372	6.3036	4.9395	5.5488
H10	2.1497	2.6530	1.1061	4.1643	2.1795	4.9469	3.1190	2.4061	1.7763		4.6721	4.6377	2.5322	2.5350	3.1036	6.0103	4.9062	4.9110
H11	3.2424	2.1500	4.5621	1.1082	5.2907	2.1692	3.5140	2.5778	5.3347	4.6721		1.7763	6.3036	4.9395	5.5488	2.5053	3.0943	2.5372
H12	2.6530	2.1497	4.1643	1.1061	4.9469	2.1795	2.4061	3.1190	4.6721	4.6377	1.7763		6.0103	4.9062	4.9110	2.5322	2.5350	3.1036
H13	3.4949	4.5248	2.1952	5.8970	1.1048	7.0021	3.8928	4.6251	2.5053	2.5322	6.3036	6.0103		1.7908	1.7868	7.9727	6.9511	7.1824
H14	2.8102	3.5710	2.1887	4.7711	1.1050	6.0819	3.2417	3.7414	3.0943	2.5350	4.9395	4.9062	1.7908		1.7859	6.9511	6.2838	6.2889
H15	2.7936	4.0123	2.1918	5.0994	1.1058	6.3436	2.6985	4.5254	2.5372	3.1036	5.5488	4.9110	1.7868	1.7859		7.1824	6.2889	6.7819
H16	4.5248	3.4949	5.8970	2.1952	7.0021	1.1048	4.6251	3.8928	6.3036	6.0103	2.5053	2.5322	7.9727	6.9511	7.1824		1.7908	1.7868
H17	3.5710	2.8102	4.7711	2.1887	6.0819	1.1050	3.7414	3.2417	4.9395	4.9062	3.0943	2.5350	6.9511	6.2838	6.2889	1.7908		1.7859
H18	4.0123	2.7936	5.0994	2.1918	6.3436	1.1058	4.5254	2.6985	5.5488	4.9110	2.5372	3.1036	7.1824	6.2889	6.7819	1.7868	1.7859

picture of (E)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.968	C1	C2	H8	118.769
C1	C3	C5	112.363	C1	C3	H9	109.312
C1	C3	H10	109.416	C2	C1	C3	124.968
C2	C1	H7	118.769	C2	C4	C6	112.363
C2	C4	H11	109.312	C2	C4	H12	109.416
C3	C1	H7	116.255	C3	C5	H13	111.229
C3	C5	H14	110.701	C3	C5	H15	110.895
C4	C2	H8	116.255	C4	C6	H16	111.229
C4	C6	H17	110.701	C4	C6	H18	110.895
C5	C3	H9	108.994	C5	C3	H10	109.912
C6	C4	H11	108.994	C6	C4	H12	109.912
H9	C3	H10	106.679	H11	C4	H12	106.679
H13	C5	H14	108.268	H13	C5	H15	107.852
H14	C5	H15	107.763	H16	C6	H17	108.268
H16	C6	H18	107.852	H17	C6	H18	107.763

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)

using model chemistry: CCD/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((E)-hex-3-ene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂ ((E)-hex-3-ene)